5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-ol

• ChemBase编号: 723412
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1ncc(nc1)O)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H17N5O3/c1-26-12-4-2-11(3-5-12)17-21-13-6-7-23(10-15(13)22-17)18(25)14-8-20-16(24)9-19-14/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GWMIOTVMNYKHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-ol
• 别名: 5-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.687353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53699404
• LogD (pH = 7.4): 0.79159665
• Log P: 0.7983981
• 摩尔折射率: 104.4459 cm^3
• 极化性: 35.991856 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 3